TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 273.222 | Formula: C11H16NO5P
H donors: 3 H acceptors: 5 LogP: 0.18 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=CN(CC(CP(=O)(O)O)Cc1ccccc1)O
InChi: 1S/C11H16NO5P/c13-9-12(14)7-11(8-18(15,16)17)6-10-4-2-1-3-5-10/h1-5,9,11,14H,6-8H2,(H2,15,16,17)
InChiKey: GSTJPVSZSQVHTK-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	1-deoxy-D-xylulose 5-phosphate reductoisomerase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Treponema pallidum	1-deoxy-D-xylulose 5-phosphate reductoisomerase	Get druggable targets OG5_130462	All targets in OG5_130462
Plasmodium yoelii	1-deoxy-D-xylulose 5-phosphate reductoisomerase	Get druggable targets OG5_130462	All targets in OG5_130462
Chlamydia trachomatis	1-deoxy-D-xylulose 5-phosphate reductoisomerase	Get druggable targets OG5_130462	All targets in OG5_130462
Mycobacterium ulcerans	1-deoxy-D-xylulose 5-phosphate reductoisomerase	Get druggable targets OG5_130462	All targets in OG5_130462
Plasmodium falciparum	1-deoxy-D-xylulose 5-phosphate reductoisomerase	Get druggable targets OG5_130462	All targets in OG5_130462
Plasmodium berghei	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	Get druggable targets OG5_130462	All targets in OG5_130462
Neospora caninum	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	Get druggable targets OG5_130462	All targets in OG5_130462
Mycobacterium tuberculosis	Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras	Get druggable targets OG5_130462	All targets in OG5_130462
Mycobacterium leprae	PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS	Get druggable targets OG5_130462	All targets in OG5_130462
Plasmodium knowlesi	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	Get druggable targets OG5_130462	All targets in OG5_130462
Theileria parva	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	Get druggable targets OG5_130462	All targets in OG5_130462
Babesia bovis	1-deoxy-D-xylulose 5-phosphate reductoisomerase family protein	Get druggable targets OG5_130462	All targets in OG5_130462
Wolbachia endosymbiont of Brugia malayi	1-deoxy-D-xylulose 5-phosphate reductoisomerase	Get druggable targets OG5_130462	All targets in OG5_130462
Toxoplasma gondii	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	Get druggable targets OG5_130462	All targets in OG5_130462
Plasmodium vivax	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	Get druggable targets OG5_130462	All targets in OG5_130462

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0249	0.0518
Brugia malayi	jmjC domain containing protein	0.0068	0.075	0.2117
Schistosoma mansoni	alpha-glucosidase	0.0163	0.1943	0.1847
Trichomonas vaginalis	glucosylceramidase, putative	0.0183	0.2195	0.6721
Echinococcus granulosus	JmjC domain containing protein 4	0.0018	0.0118	0.0118
Plasmodium falciparum	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.052	0.6453	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0018	0.0118	0.0367
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.2077	0.6345
Trichomonas vaginalis	alpha-glucosidase, putative	0.0042	0.0418	0.1059
Trichomonas vaginalis	alpha-glucosidase, putative	0.0042	0.0418	0.1059
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0042	0.0418	0.1059
Onchocerca volvulus		0.0109	0.1269	0.5943
Loa Loa (eye worm)	jmjC domain-containing protein	0.0018	0.0118	0.0367
Brugia malayi	jmjC domain containing protein	0.0018	0.0118	0.0104
Echinococcus multilocularis	lysine specific demethylase 5A	0.0068	0.075	0.075
Echinococcus granulosus	jumonji domain containing 1A	0.0018	0.0118	0.0118
Plasmodium vivax	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	0.052	0.6453	1
Mycobacterium tuberculosis	Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras	0.0125	0.1468	0.5
Onchocerca volvulus	Glucosylceramidase homolog	0.0173	0.2077	1
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0264	0.3224	1
Chlamydia trachomatis	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.052	0.6453	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0264	0.3224	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0118	0.0367
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0042	0.0418	0.0418
Echinococcus granulosus	cpg binding protein	0.003	0.0269	0.0269
Toxoplasma gondii	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	0.052	0.6453	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0042	0.0418	0.1059
Schistosoma mansoni	microtubule-associated protein tau	0.0801	1	1
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0042	0.0418	0.1059
Mycobacterium leprae	PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS	0.052	0.6453	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.006	0.0652	0.054
Trypanosoma brucei	glucosidase, putative	0.0042	0.0418	1
Echinococcus multilocularis	cpg binding protein	0.003	0.0269	0.0269
Echinococcus multilocularis	lysine specific demethylase 6a	0.0018	0.0118	0.0118
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.2077	0.6345
Leishmania major	alpha glucosidase II subunit, putative	0.0042	0.0418	1
Trypanosoma cruzi	JmjC domain, hydroxylase, putative	0.0018	0.0118	0.0978
Wolbachia endosymbiont of Brugia malayi	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.052	0.6453	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.0018	0.0118	0.0367
Trichomonas vaginalis	glucosylceramidase, putative	0.0183	0.2195	0.6721
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0118	0.0367
Trichomonas vaginalis	glucosylceramidase, putative	0.0264	0.3224	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0042	0.0418	0.1059
Echinococcus granulosus	phd:f box containing protein	0.0018	0.0118	0.0118
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0264	0.3224	1
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.002	0.0139	0.0139
Mycobacterium ulcerans	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.052	0.6453	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.2077	0.6345
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0054	0.0571	0.0714
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.002	0.0139	0.0139
Echinococcus granulosus	lysine specific demethylase 5A	0.007	0.0771	0.0771
Echinococcus granulosus	lysosomal alpha glucosidase	0.0189	0.2276	0.2276
Schistosoma mansoni	cpg binding protein	0.003	0.0269	0.0152
Echinococcus granulosus	lysine specific demethylase 6a	0.0018	0.0118	0.0118
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0189	0.2276	0.6979
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0189	0.2276	0.2276
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0249	0.0771
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.2077	0.6345
Loa Loa (eye worm)	jmjC domain-containing protein	0.007	0.0771	0.2391
Trichomonas vaginalis	alpha-glucosidase, putative	0.0042	0.0418	0.1059
Echinococcus multilocularis	jumonji domain containing 1A	0.0018	0.0118	0.0118
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0042	0.0418	0.1059
Schistosoma mansoni	jumonji/arid domain-containing protein	0.007	0.0771	0.066
Brugia malayi	jmjC domain containing protein	0.007	0.0771	0.2183
Echinococcus multilocularis	microtubule associated protein 2	0.0801	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0418	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0189	0.2276	0.2276
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0068	0.075	0.075
Schistosoma mansoni	jumonji domain containing protein	0.0068	0.075	0.064
Trichomonas vaginalis	glucosylceramidase, putative	0.0264	0.3224	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0189	0.2276	0.7059
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0042	0.0418	0.1059
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0042	0.0418	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.007	0.0771	0.066
Brugia malayi	jmjC domain containing protein	0.0018	0.0118	0.0104
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0042	0.0418	0.1298
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0042	0.0418	1
Echinococcus granulosus	neutral alpha glucosidase AB	0.0042	0.0418	0.0418
Trichomonas vaginalis	glucosylceramidase, putative	0.0264	0.3224	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0418	1
Trypanosoma brucei	JmjC domain, hydroxylase, putative	0.0018	0.0118	0.0978
Treponema pallidum	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.052	0.6453	0.5
Schistosoma mansoni	alpha-glucosidase	0.0163	0.1943	0.1847
Schistosoma mansoni	alpha glucosidase	0.0042	0.0418	0.0304
Trichomonas vaginalis	glucosylceramidase, putative	0.0264	0.3224	1
Brugia malayi	jmjC domain containing protein	0.0018	0.0118	0.0104
Brugia malayi	jmjC domain containing protein	0.0018	0.0118	0.0104
Echinococcus multilocularis	phd:f box containing protein	0.0018	0.0118	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0086	0.0267
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0118	0.0367
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.2077	0.6345
Trypanosoma cruzi	JmjC domain, hydroxylase, putative	0.0018	0.0118	0.0978
Trichomonas vaginalis	glucosylceramidase, putative	0.0264	0.3224	1
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0042	0.0418	0.0473
Schistosoma mansoni	cpg binding protein	0.0028	0.0249	0.0132
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.2077	0.6345
Onchocerca volvulus		0.0028	0.0249	0.0817
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0042	0.0418	0.1059
Leishmania major	hypothetical protein, conserved	0.0018	0.0118	0.0978
Schistosoma mansoni	cpg binding protein	0.003	0.0269	0.0152
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0068	0.075	0.075
Echinococcus multilocularis	JmjC domain containing protein 4	0.0018	0.0118	0.0118
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.2077	0.6345

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= -5.19	Inhibitory concentration against DOXP reductoisomerase	ChEMBL.	15887963

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL607491

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1100875